3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C18H19FN4O2 — CID 97238225

IUPAC3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCC[C@H]3c3ccc[nH]3)n2)cc1
InChIInChI=1S/C18H19FN4O2/c19-13-5-7-14(8-6-13)24-12-17-21-18(25-22-17)11-23-10-2-4-16(23)15-3-1-9-20-15/h1,3,5-9,16,20H,2,4,10-12H2/t16-/m0/s1
InChIKeyDSPPIVAXNOKEKI-INIZCTEOSA-N
MW342.37 g/mol
LogP3.45
Rot. Bonds6

About 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 97238225) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID97238225
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESFc1ccc(OCc2noc(CN3CCC[C@H]3c3ccc[nH]3)n2)cc1
InChIInChI=1S/C18H19FN4O2/c19-13-5-7-14(8-6-13)24-12-17-21-18(25-22-17)11-23-10-2-4-16(23)15-3-1-9-20-15/h1,3,5-9,16,20H,2,4,10-12H2/t16-/m0/s1
InChIKeyDSPPIVAXNOKEKI-INIZCTEOSA-N
XLogP3.45
TPSA67.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 78842488
5-(azepan-1-ylmethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole
CID 86916726
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567
3-[(4-fluorophenoxy)methyl]-5-[[2-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120753436
3-(phenoxymethyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 45197802
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 25486784
3-[(4-fluorophenoxy)methyl]-5-[[2-(1-methylimidazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole;hydrochloride
CID 120870962
3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134038786
1-[1-[[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]ethanol
CID 111113774
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 42095742
3-[(4-fluorophenoxy)methyl]-5-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 87022085

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 97238225) is 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is Fc1ccc(OCc2noc(CN3CCC[C@H]3c3ccc[nH]3)n2)cc1.
What is the InChIKey of 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is DSPPIVAXNOKEKI-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-13-5-7-14(8-6-13)24-12-17-21-18(25-22-17)11-23-10-2-4-16(23)15-3-1-9-20-15/h1,3,5-9,16,20H,2,4,10-12H2/t16-/m0/s1.
What are the key properties of 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 342.37 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 97238225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).